5-{3-[1-(1,3-thiazol-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine

• ChemBase ID: 846223
• Molecular Formular: C17H13N5S
• Molecular Mass: 319.38362
• Monoisotopic Mass: 319.08916644
• SMILES: n1n(Cc2nccs2)ccc1c1cc(c2cncnc2)ccc1
• Canonical SMILES: c1ncc(cn1)c1cccc(c1)c1ccn(n1)Cc1nccs1
• InChI: InChI=1S/C17H13N5S/c1-2-13(15-9-18-12-19-10-15)8-14(3-1)16-4-6-22(21-16)11-17-20-5-7-23-17/h1-10,12H,11H2
• InChIKey: MTKZASGTXPZXNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[1-(1,3-thiazol-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine
• IUPAC Traditional name: 5-{3-[1-(1,3-thiazol-2-ylmethyl)pyrazol-3-yl]phenyl}pyrimidine
• Synonyms: 5-{3-[1-(1,3-thiazol-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6133673
• LogD (pH = 7.4): 2.6143167
• Log P: 2.6143289
• Molar Refractivity: 100.6741 cm^3
• Polarizability: 36.39837 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.9
• LOG S: -3.15
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4